Synthesis, antimycobacterial screening, molecular docking, ADMET prediction and pharmacological evaluation on novel pyran-4-one bearing hydrazone, triazole and isoxazole moieties: Potential inhibitors of SARS CoV-2

Ravisankar, N; Sarathi, N; T, Maruthavanan; Ramasundaram, Subramaniyan; Рамеш, М. Р.; Sankar, Cheriyedath Raj; Umamatheswari, S.; Kanthimathi, G; Oh, Tae Hwan

doi:10.1016/j.molstruc.2023.135461

Cited by 5 publications

(1 citation statement)

References 59 publications

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“…Hydrazones are fascinating chelating agents, which have been considered as an attractive point for coordination chemists. Hydrazones and their chelates (with transition or non‐transition) metal ions displayed numerous pharmacological performances, comprising antimicrobial, 1 antidiabetic, 2 anti‐arthritic, 3 antioxidant, 4 antituberculosis, 5 anticancer, 6,7 antitrypanosome, 8 antimalarial, 9 anti‐SARS CoV‐2, 10 and anti‐Alzheimer 11 agents. In addition, they are also used as sensors 12 and in corrosion inhibition 13 …”

Section: Introductionmentioning

confidence: 99%

Structural versatility in nickel (II) complexes of a hydrazone ligand based on alloxan: Preparation, spectroscopic, DFT, anticancer, and molecular docking studies

El‐Inany,

Seleem,

El‐Shafiy

et al. 2024

Applied Organom Chemis

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New binary and mixed‐ligand nickel (II) chelates of a hyrdazone ligand (HYQX) carrying alloxan and quinoline moieties were synthesized. Spectroscopic and analytical techniques were effectively used for identifying the composition and structure of the prepared nickel (II) HYQX chelates. The neutral nature of Ni‐HYQX complexes was demonstrated by molar conductivity studies, and magnetic moment values revealed octahedral geometry. The results demonstrated that HYQX behaves as a monoanionic di‐/tridentate chelating agent in all complexes, except nitrato C2 and acetato C4 complexes, which are bi‐ and tri‐nuclear complexes, respectively, with a unique mode of coordination. The thermal decomposition patterns of Ni‐HYQX complexes were investigated in relation to structure, and thermodynamic parameters were successfully calculated. The molecular structural features of HYQX and its Ni (II) chelates were investigated based on density functional theory (DFT) level at B3LYP/6‐311G(d,p) and LanL2dz level. Ni‐HYQX complexes were found to have anticancer action against Ehrlich Ascites Carcinoma. A molecular docking investigation was conducted to determine in what way the title compounds connect to the CDK‐5 inhibitor‐crystal structure of the inhibitor EFP with CDK‐2 (PDB ID: 3IG7) in order to verify their biological activity.

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Section: Introductionmentioning

confidence: 99%

Structural versatility in nickel (II) complexes of a hydrazone ligand based on alloxan: Preparation, spectroscopic, DFT, anticancer, and molecular docking studies

El‐Inany,

Seleem,

El‐Shafiy

et al. 2024

Applied Organom Chemis

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Exploring The Antimicrobial Potential of Novel 1,2,4−Triazole Conjugates with Pyrazole: Synthesis, Biological Activity and In Silico Docking

Kolukula,

Subramanyam,

Rao Allaka

et al. 2024

Chemistry & Biodiversity

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In the present study, a new series of 1,2,4−triazole linked pyrazole hybrids (5 a–5 l) were synthesized from dimethyl amino pyrazole (1) in good yield by three‐step reaction. The chemical structures of the resulted compounds were thoroughly elucidated using spectral analyses such as IR, 1H‐NMR, 13C‐NMR, mass spectra and elemental analysis. The target compounds were screened for their antimicrobial activity against the various standard pathogenic Gram−(−ve) (E. coli, P. aeruginosa, K. pneumoniae, A. baumannii), and Gram−(+ve) (S. aureus, S. faecalis) microorganisms. According to the results obtained, in particular, compounds 5 b, 5 f, 5 h and 5 j was effective at inhibiting the antibacterial growth of all the bacteria's, having MIC values ranging 0.983–14.862 mg/mL and compared to moxifloxacin (1.391–22.01 mg mL−1). The most active compounds were chosen to interact with the DNA gyrase and topoisomerase‐IV targets via molecular docking. These selected ligands interacted with 2XCO, 1S16 targets and docked into the active site of amino acids Ala‐269, Gly‐413, Asn‐405, Ser‐1182, Thr‐1185, His‐1186, His‐1186, Lys‐1189, and Trp‐1213. Computational studies were carried out to design the precursor compounds to support the experimental part of the study. The pharmacokinetic properties, stability, and drug‐likeness parameters of all target molecules were estimated using SwissADME and PkCSM protocols. The current study used in silico approaches combining e‐pharmacophore modeling and structure‐based molecular docking of targets to identify antimicrobial agents.

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Synthesis, characterization and anti-microbiological evaluation of 2-[(2,6-diaryl piperidin-4-yl)hydrazono]-2,3-dihydrothiazoles as a new class of antimicrobial agents

Sarathi,

Ashok Kumar,

Sankar

2024

J IRAN CHEM SOC

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Synthesis, antimycobacterial screening, molecular docking, ADMET prediction and pharmacological evaluation on novel pyran-4-one bearing hydrazone, triazole and isoxazole moieties: Potential inhibitors of SARS CoV-2

Cited by 5 publications

References 59 publications

Structural versatility in nickel (II) complexes of a hydrazone ligand based on alloxan: Preparation, spectroscopic, DFT, anticancer, and molecular docking studies

Structural versatility in nickel (II) complexes of a hydrazone ligand based on alloxan: Preparation, spectroscopic, DFT, anticancer, and molecular docking studies

Exploring The Antimicrobial Potential of Novel 1,2,4−Triazole Conjugates with Pyrazole: Synthesis, Biological Activity and In Silico Docking

Synthesis, characterization and anti-microbiological evaluation of 2-[(2,6-diaryl piperidin-4-yl)hydrazono]-2,3-dihydrothiazoles as a new class of antimicrobial agents

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